GENERAL INFO

Title: Chlorpyrifos_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385674
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.712253
Cl2 C17 1.711879
Cl3 C18 1.717752
S4 P5 1.909489
P5 O7 1.589833
P5 O8 1.637383
P5 O6 1.586179
O6 C10 1.444066
O7 C11 1.443803
O8 C12 1.353208
N9 C18 1.309941
N9 C12 1.309293
C10 H19 1.088425
C10 H20 1.091756
C10 C13 1.508056
C11 H21 1.091568
C11 C14 1.505955
C11 H22 1.091932
C12 C15 1.391432
C13 H25 1.090614
C13 H24 1.090748
C13 H23 1.090102
C14 H28 1.090413
C14 H27 1.090273
C14 H26 1.090234
C15 C16 1.381457
C16 H29 1.081705
C16 C17 1.385360
C17 C18 1.389592

Solvation input

CPCM Dielectric -0.01621200Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.38897950 Eh
Nuclear Repulsion 2162.31073788 Eh
Electronic Energy -4912.69971738 Eh
One Electron Energy -8094.13319296 Eh
Two Electron Energy 3181.43347557 Eh
Potential Energy -5494.73476809 Eh
Kinetic Energy 2744.34578859 Eh
Virial Ratio 2.00220205
Dispersion correction -0.015872460 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.80226 -31.50629 -0.70402
y -9.75622 9.13599 -0.62023
z 10.26674 -9.04043 1.22631
μ [Debye] 3.92473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.3889795 Eh
Final Single Point Energy -2750.40485196
CPCM Dielectric -0.016212 Eh
Nuclear Repulsion 2162.31073788 Eh
Dispersion correction -0.015872460 Eh

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